1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 584366
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(CO)(C)C)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)(C)C
• InChI: InChI=1S/C17H24F2N2O3/c1-16(2,11-22)20-10-17(24)6-3-7-21(15(17)23)9-12-4-5-13(18)14(19)8-12/h4-5,8,20,22,24H,3,6-7,9-11H2,1-2H3
• InChIKey: HFUCDSCDAZJGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0800018
• LogD (pH = 7.4): -0.59073055
• Log P: 0.9460507
• 摩尔折射率: 86.3316 cm^3
• 极化性: 33.25607 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.08
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6